Information card for entry 1515315

Structure parameters

• Common name: Thymine PropOic
• Chemical name: Thymine propanoic acid
• Formula: C8 H10 N2 O4
• Calculated formula: C8 H10 N2 O4
• SMILES: OC(=O)CCN1C(=O)NC(=O)C(C)=C1
• Title of publication: The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds.
• Authors of publication: Johnston, Priscilla; Izgorodina, Ekaterina I.; Saito, Kei
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2012
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 1938 - 1951
• a: 4.913 ± 0.001 Å
• b: 20.405 ± 0.004 Å
• c: 8.592 ± 0.0017 Å
• α: 90°
• β: 101.9 ± 0.03°
• γ: 90°
• Cell volume: 842.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No